PubChemLite - Schembl3741061 (C25H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4=CC=CC=C4)C

InChI

InChI=1S/C25H30N4O6S2/c1-16(2)12-13-25(3)15-29(18-8-6-5-7-9-18)24(31)21(22(25)30)23-26-19-11-10-17(27-36(4,32)33)14-20(19)37(34,35)28-23/h5-11,14,16,27,30H,12-13,15H2,1-4H3,(H,26,28)

InChIKey

XUJSNTXMSWUNBZ-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-3-methyl-3-(3-methylbutyl)-6-oxo-1-phenyl-2H-pyridin-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	547.16798	220.1
[M+Na]+	569.14992	226.3
[M-H]-	545.15342	222.3
[M+NH4]+	564.19452	224.3
[M+K]+	585.12386	219.6
[M+H-H2O]+	529.15796	212.0
[M+HCOO]-	591.15890	220.6
[M+CH3COO]-	605.17455	244.3
[M+Na-2H]-	567.13537	224.4
[M]+	546.16015	223.1
[M]-	546.16125	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.16798

220.1

[M+Na]+

569.14992

226.3

[M-H]-

545.15342

222.3

[M+NH4]+

564.19452

224.3

[M+K]+

585.12386

219.6

[M+H-H2O]+

529.15796

212.0

[M+HCOO]-

591.15890

220.6

[M+CH3COO]-

605.17455

244.3

[M+Na-2H]-

567.13537

224.4

[M]+

546.16015

223.1

[M]-

546.16125

223.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl3741061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe